- [ Back ] [ Up ] [ Next ]
- -------------------------------------------------------------------------------------------------
# Name: DIPR56AM
# Creating user name: martin
# Creation time: Sat Apr 23 14:16:52 1994
# Modifying user name: martin
# Modification time: Sun Apr 21 19:36:29 1996
@<TRIPOS>MOLECULE
DIPR56AM
44 45 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -2.4500 -6.0600 0.6500 C.3 1 <1> -0.4850
2 C2 -1.2500 -5.1600 0.3400 C.3 1 <1> -0.0578
3 C3 -0.4600 -4.8000 1.6100 C.3 1 <1> 0.6830
4 N4 0.7600 -4.0000 1.4200 N.3 1 <1> -1.0796
5 C5 1.8000 -4.7400 0.6900 C.3 1 <1> 0.5920
6 C6 2.1100 -6.1600 1.2000 C.3 1 <1> -0.0076
7 C7 3.3700 -6.7400 0.5300 C.3 1 <1> -0.4960
8 C8 0.5000 -2.6700 0.8000 C.3 1 <1> 0.4990
9 C9 -0.5600 -1.8400 1.5500 C.3 1 <1> 0.0141
10 C10 -0.8900 -0.5500 0.7900 C.3 1 <1> -0.3390
11 C11 0.3300 0.2500 0.4000 C.ar 1 <1> 0.0852
12 C12 1.5900 -0.3600 0.3900 C.ar 1 <1> -0.2870
13 C13 1.7800 -1.8100 0.7400 C.3 1 <1> 0.2510
14 C14 2.7000 0.4000 0.0200 C.ar 1 <1> -0.0431
15 C15 2.5500 1.7500 -0.3200 C.ar 1 <1> -0.2770
16 C16 1.2900 2.3600 -0.3200 C.ar 1 <1> 0.3010
17 O17 1.1600 3.6700 -0.6700 O.3 1 <1> -0.5130
18 C18 0.1700 1.6000 0.0500 C.ar 1 <1> 0.2170
19 O19 -1.0600 2.1900 0.0500 O.3 1 <1> -0.4850
20 H20 -2.1300 -7.0200 1.1100 H 1 <1> 0.1150
21 H21 -3.0200 -6.3000 -0.2800 H 1 <1> 0.1260
22 H22 -3.1600 -5.5600 1.3600 H 1 <1> 0.1150
23 H23 -0.5900 -5.6800 -0.4000 H 1 <1> 0.0418
24 H24 -1.6300 -4.2300 -0.1600 H 1 <1> 0.0408
25 H25 -0.2100 -5.7400 2.1600 H 1 <1> -0.1200
26 H26 -1.1400 -4.3000 2.3400 H 1 <1> -0.0986
27 H27 2.7600 -4.1900 0.7900 H 1 <1> -0.0931
28 H28 1.5500 -4.7900 -0.4000 H 1 <1> -0.1060
29 H29 1.2700 -6.8600 0.9700 H 1 <1> 0.0356
30 H30 2.2600 -6.1400 2.3000 H 1 <1> 0.0523
31 H31 4.2700 -6.1300 0.7600 H 1 <1> 0.1240
32 H32 3.2500 -6.7800 -0.5800 H 1 <1> 0.1140
33 H33 3.5700 -7.7800 0.8900 H 1 <1> 0.1270
34 H34 0.1400 -2.8200 -0.2400 H 1 <1> -0.0922
35 H35 -0.1800 -1.6000 2.5700 H 1 <1> 0.0246
36 H36 -1.5200 -2.3800 1.6700 H 1 <1> 0.0180
37 H37 -1.4400 -0.8000 -0.1500 H 1 <1> 0.0894
38 H38 -1.5700 0.0700 1.4200 H 1 <1> 0.1070
39 H39 2.3000 -1.8500 1.7300 H 1 <1> -0.0024
40 H40 2.4800 -2.2300 -0.0300 H 1 <1> -0.0408
41 H41 3.7000 -0.0500 0.0100 H 1 <1> 0.0721
42 H42 3.4400 2.3300 -0.6100 H 1 <1> 0.1070
43 H43 2.0300 4.0300 -0.9000 H 1 <1> 0.3350
44 H44 -0.9700 3.1100 -0.2500 H 1 <1> 0.3330
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 4 8 1
6 5 6 1
7 6 7 1
8 8 9 1
9 8 13 1
10 9 10 1
11 10 11 1
12 11 12 ar
13 11 18 ar
14 12 13 1
15 12 14 ar
16 14 15 ar
17 15 16 ar
18 16 17 1
19 16 18 ar
20 18 19 1
21 1 20 1
22 1 21 1
23 1 22 1
24 2 23 1
25 2 24 1
26 3 25 1
27 3 26 1
28 5 27 1
29 5 28 1
30 6 29 1
31 6 30 1
32 7 31 1
33 7 32 1
34 7 33 1
35 8 34 1
36 9 35 1
37 9 36 1
38 10 37 1
39 10 38 1
40 13 39 1
41 13 40 1
42 14 41 1
43 15 42 1
44 17 43 1
45 19 44 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
Last updated: March 15, 2001
|
